7-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]naphthalen-2-yl]-11H-benzo[a]fluorene

C51H32 — CID 166501670

About 7-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]naphthalen-2-yl]-11H-benzo[a]fluorene

7-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]naphthalen-2-yl]-11H-benzo[a]fluorene (PubChem CID 166501670) has the molecular formula C51H32 and a molecular weight of 659.91 g/mol. Its IUPAC name is 7-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]naphthalen-2-yl]-11H-benzo[a]fluorene.

Molecular Properties

• Compound Name: 7-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]naphthalen-2-yl]-11H-benzo[a]fluorene
• PubChem CID: 166501670
• Molecular Formula: C51H32
• Molecular Weight: 659.91 g/mol
• Exact Mass: 659.34
• IUPAC Name: 7-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]naphthalen-2-yl]-11H-benzo[a]fluorene
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4cc5ccccc5cc4-c4cccc5c4-c4ccc6ccccc6c4C5)c4c([2H])c([2H])c([2H])c([2H])c34)c([2H])c([2H])c([2H])c2c1[2H]
• InChI: InChI=1S/C51H32/c1-2-16-35-30-48(47(29-34(35)15-1)44-26-12-18-36-31-46-38-20-6-4-14-33(38)27-28-45(46)49(36)44)51-42-23-9-7-21-40(42)50(41-22-8-10-24-43(41)51)39-25-11-17-32-13-3-5-19-37(32)39/h1-30H,31H2/i3D,5D,7D,8D,9D,10D,11D,13D,17D,19D,21D,22D,23D,24D,25D
• InChIKey: UGUDSMNGSPVMLI-MMYFUOPTSA-N
• XLogP: 14.02
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.91
LogP ≤ 5	14.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]naphthalen-2-yl]-11H-benzo[a]fluorene?

The IUPAC name of 7-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]naphthalen-2-yl]-11H-benzo[a]fluorene (CID 166501670) is 7-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]naphthalen-2-yl]-11H-benzo[a]fluorene.

What is the SMILES notation for 7-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]naphthalen-2-yl]-11H-benzo[a]fluorene?

The canonical SMILES for 7-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]naphthalen-2-yl]-11H-benzo[a]fluorene is [2H]c1c([2H])c([2H])c2c(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4cc5ccccc5cc4-c4cccc5c4-c4ccc6ccccc6c4C5)c4c([2H])c([2H])c([2H])c([2H])c34)c([2H])c([2H])c([2H])c2c1[2H].

What is the InChIKey of 7-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]naphthalen-2-yl]-11H-benzo[a]fluorene?

The InChIKey is UGUDSMNGSPVMLI-MMYFUOPTSA-N. The full InChI is InChI=1S/C51H32/c1-2-16-35-30-48(47(29-34(35)15-1)44-26-12-18-36-31-46-38-20-6-4-14-33(38)27-28-45(46)49(36)44)51-42-23-9-7-21-40(42)50(41-22-8-10-24-43(41)51)39-25-11-17-32-13-3-5-19-37(32)39/h1-30H,31H2/i3D,5D,7D,8D,9D,10D,11D,13D,17D,19D,21D,22D,23D,24D,25D.

What are the key properties of 7-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]naphthalen-2-yl]-11H-benzo[a]fluorene?

7-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]naphthalen-2-yl]-11H-benzo[a]fluorene has a molecular weight of 659.91 g/mol, XLogP of 14.02, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]naphthalen-2-yl]-11H-benzo[a]fluorene is sourced from PubChem (CID 166501670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).